<div dir="auto"><div>What I said about forces is general.</div><div><br></div><div data-smartmail="gmail_signature">--<br>Professor Laurence Marks (Laurie)<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Feb 22, 2024, 06:21 delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Thank you Professor Marks,</div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
If I use "-min" without "so", the results are good?</div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Can I use the other option "min_lapw" with"so"?</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br>
</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Saludos</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br>
</span></div>
<div><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Pablo</span></div>
<div id="m_-5992943146181415913appendonsend"></div>
<hr style="display:inline-block;width:98%">
<div id="m_-5992943146181415913divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>><br>
<b>Enviado:</b> miércoles, 21 de febrero de 2024 12:29 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Asunto:</b> Re: [Wien] Graphene + M</font>
<div> </div>
</div>
<div>
<div dir="auto">
<div>You cannot use -min for atoms for which you have -so as the forces in -so are incorrect. The only time you can combine the two is if the atom(s) for which you are adding -so cannot move.</div>
<div><br>
</div>
<div data-smartmail="gmail_signature">--<br>
Professor Laurence Marks (Laurie)<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br>
<a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank" rel="noreferrer">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div>
</div>
<br>
<div>
<div dir="ltr">On Thu, Feb 22, 2024, 00:37 delamora <<a href="mailto:delamora@unam.mx" target="_blank" rel="noreferrer">delamora@unam.mx</a>> wrote:<br>
</div>
<blockquote style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div id="m_-5992943146181415913x_m_-5538910229964905228appendonsend"></div>
<div id="m_-5992943146181415913x_m_-5538910229964905228divRplyFwdMsg" dir="ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Dear WIEN2k community</span></div>
<div style="direction:ltr;font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
I am trying to add atoms on top of graphene.</div>
<div style="direction:ltr;font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Since it is a weak bond I need to use Non Local Van der Waals functional</div>
<div style="direction:ltr;font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
so I add</div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Grafeno-M.innlvdw</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">and run</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">nohup run -so -p -nlvdw -NI -min -fc 1 &</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">What happens is that when M is above C the system converges.</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">But if M it is put above the C hexagon, then M migrates from one hexagon to the next, and continues
migrating.</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">I was expecting it to stop and stabilize above the center of the C hexagon.</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br>
</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Saludos</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><br>
</span></div>
<div style="direction:ltr"><span style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">Pablo</span></div>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer noreferrer" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote>
</div>
</div>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>